data_ST7 # _chem_comp.id ST7 _chem_comp.name "N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H41 N11 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-25 _chem_comp.pdbx_modified_date 2013-09-13 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 703.793 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ST7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3WD1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal ST7 C9 C9 C 0 1 N N N -20.320 -7.056 -31.062 12.334 2.537 0.981 C9 ST7 1 ST7 N6 N6 N 0 1 N N N -20.884 -5.964 -30.246 10.966 2.619 0.462 N6 ST7 2 ST7 C8 C8 C 0 1 N N N -20.268 -4.801 -30.099 10.005 1.820 0.965 C8 ST7 3 ST7 O3 O3 O 0 1 N N N -19.170 -4.555 -30.608 10.273 1.030 1.849 O3 ST7 4 ST7 N4 N4 N 0 1 N N N -20.851 -3.945 -29.216 8.747 1.896 0.487 N4 ST7 5 ST7 C7 C7 C 0 1 N N N -20.489 -2.671 -28.963 7.762 1.076 1.002 C7 ST7 6 ST7 N5 N5 N 0 1 N N N -19.312 -2.135 -29.427 8.049 0.231 1.950 N5 ST7 7 ST7 N3 N3 N 0 1 N N N -21.247 -2.034 -28.048 6.479 1.153 0.515 N3 ST7 8 ST7 C6 C6 C 0 1 N N N -21.075 -0.594 -27.628 5.435 0.284 1.062 C6 ST7 9 ST7 C5 C5 C 0 1 N N N -21.787 0.205 -28.731 4.110 0.570 0.351 C5 ST7 10 ST7 C4 C4 C 0 1 N N N -22.096 1.679 -28.420 3.049 -0.421 0.834 C4 ST7 11 ST7 C2 C2 C 0 1 N N S -22.331 2.429 -29.686 1.760 -0.217 0.035 C2 ST7 12 ST7 C1 C1 C 0 1 N N N -23.591 2.026 -30.447 0.763 -1.283 0.409 C1 ST7 13 ST7 O2 O2 O 0 1 N N N -24.648 1.743 -29.881 0.109 -1.172 1.424 O2 ST7 14 ST7 N1 N1 N 0 1 N N N -23.584 2.231 -31.732 0.598 -2.360 -0.385 N1 ST7 15 ST7 C12 C12 C 0 1 N N N -24.901 2.166 -32.397 1.460 -2.547 -1.554 C12 ST7 16 ST7 C13 C13 C 0 1 Y N N -24.902 1.135 -33.485 2.606 -3.456 -1.193 C13 ST7 17 ST7 C20 C20 C 0 1 Y N N -24.961 -0.194 -33.070 2.438 -4.828 -1.231 C20 ST7 18 ST7 C21 C21 C 0 1 Y N N -25.023 -1.132 -34.081 3.490 -5.662 -0.899 C21 ST7 19 ST7 C22 C22 C 0 1 Y N N -24.931 -0.713 -35.421 4.709 -5.124 -0.530 C22 ST7 20 ST7 C23 C23 C 0 1 Y N N -24.835 0.623 -35.834 4.876 -3.753 -0.493 C23 ST7 21 ST7 C24 C24 C 0 1 Y N N -24.824 1.564 -34.828 3.827 -2.918 -0.830 C24 ST7 22 ST7 C11 C11 C 0 1 N N N -22.381 2.590 -32.537 -0.444 -3.343 -0.078 C11 ST7 23 ST7 C14 C14 C 0 1 Y N N -21.221 1.639 -32.434 -1.724 -2.952 -0.769 C14 ST7 24 ST7 C15 C15 C 0 1 Y N N -21.410 0.238 -32.460 -2.631 -2.127 -0.130 C15 ST7 25 ST7 C16 C16 C 0 1 Y N N -20.254 -0.542 -32.347 -3.805 -1.768 -0.764 C16 ST7 26 ST7 C17 C17 C 0 1 Y N N -18.949 -0.013 -32.235 -4.073 -2.233 -2.039 C17 ST7 27 ST7 C18 C18 C 0 1 Y N N -18.788 1.386 -32.234 -3.166 -3.057 -2.678 C18 ST7 28 ST7 C19 C19 C 0 1 Y N N -19.927 2.184 -32.338 -1.989 -3.412 -2.045 C19 ST7 29 ST7 N2 N2 N 0 1 N N N -22.607 3.932 -29.465 1.201 1.103 0.338 N2 ST7 30 ST7 C3 C3 C 0 1 N N N -21.730 4.879 -29.335 0.402 1.718 -0.556 C3 ST7 31 ST7 O1 O1 O 0 1 N N N -20.527 4.612 -29.193 0.146 1.179 -1.612 O1 ST7 32 ST7 C10 C10 C 0 1 N N N -22.319 6.351 -29.350 -0.173 3.076 -0.243 C10 ST7 33 ST7 N7 N7 N 0 1 Y N N -21.407 7.155 -28.546 -1.000 3.526 -1.365 N7 ST7 34 ST7 N8 N8 N 0 1 Y N N -20.276 7.532 -28.949 -0.592 4.205 -2.379 N8 ST7 35 ST7 N9 N9 N 0 1 Y N N -19.672 8.093 -28.037 -1.569 4.435 -3.183 N9 ST7 36 ST7 C25 C25 C 0 1 Y N N -20.488 8.092 -26.934 -2.681 3.884 -2.681 C25 ST7 37 ST7 C26 C26 C 0 1 Y N N -21.618 7.470 -27.272 -2.325 3.293 -1.517 C26 ST7 38 ST7 C27 C27 C 0 1 N N N -22.858 7.149 -26.413 -3.224 2.531 -0.577 C27 ST7 39 ST7 O4 O4 O 0 1 N N N -22.894 5.728 -26.097 -4.553 2.512 -1.100 O4 ST7 40 ST7 N11 N11 N 0 1 N N N -21.936 5.140 -25.260 -5.482 1.817 -0.288 N11 ST7 41 ST7 C28 C28 C 0 1 N N N -21.922 3.807 -25.078 -6.720 1.728 -0.652 C28 ST7 42 ST7 C29 C29 C 0 1 Y N N -20.989 3.091 -24.304 -7.687 1.005 0.194 C29 ST7 43 ST7 C30 C30 C 0 1 Y N N -20.718 3.391 -22.977 -7.309 0.479 1.506 C30 ST7 44 ST7 C34 C34 C 0 1 Y N N -21.390 4.460 -22.369 -6.016 0.639 2.016 C34 ST7 45 ST7 C35 C35 C 0 1 Y N N -21.108 4.707 -21.052 -5.710 0.132 3.244 C35 ST7 46 ST7 C36 C36 C 0 1 Y N N -20.174 3.946 -20.357 -6.668 -0.543 3.996 C36 ST7 47 ST7 C37 C37 C 0 1 Y N N -19.490 2.902 -20.950 -7.935 -0.716 3.529 C37 ST7 48 ST7 C31 C31 C 0 1 Y N N -19.757 2.605 -22.283 -8.288 -0.207 2.267 C31 ST7 49 ST7 N10 N10 N 0 1 Y N N -19.081 1.571 -22.875 -9.522 -0.359 1.780 N10 ST7 50 ST7 C32 C32 C 0 1 Y N N -19.335 1.283 -24.122 -9.877 0.105 0.608 C32 ST7 51 ST7 C33 C33 C 0 1 Y N N -20.268 2.033 -24.832 -9.000 0.798 -0.220 C33 ST7 52 ST7 H1 H1 H 0 1 N N N -21.000 -7.920 -31.039 12.965 3.254 0.456 H1 ST7 53 ST7 H2 H2 H 0 1 N N N -20.198 -6.713 -32.100 12.332 2.766 2.047 H2 ST7 54 ST7 H3 H3 H 0 1 N N N -19.341 -7.349 -30.655 12.721 1.530 0.826 H3 ST7 55 ST7 H4 H4 H 0 1 N N N -21.762 -6.107 -29.788 10.753 3.250 -0.244 H4 ST7 56 ST7 H5 H5 H 0 1 N N N -21.631 -4.299 -28.700 8.533 2.526 -0.219 H5 ST7 57 ST7 H6 H6 H 0 1 N N N -19.112 -1.250 -29.007 7.357 -0.345 2.312 H6 ST7 58 ST7 H7 H7 H 0 1 N N N -21.981 -2.556 -27.613 6.266 1.783 -0.191 H7 ST7 59 ST7 H8 H8 H 0 1 N N N -20.009 -0.326 -27.578 5.712 -0.758 0.908 H8 ST7 60 ST7 H9 H9 H 0 1 N N N -21.545 -0.414 -26.650 5.323 0.477 2.129 H9 ST7 61 ST7 H10 H10 H 0 1 N N N -22.741 -0.298 -28.945 3.788 1.586 0.577 H10 ST7 62 ST7 H11 H11 H 0 1 N N N -21.149 0.179 -29.627 4.245 0.462 -0.725 H11 ST7 63 ST7 H12 H12 H 0 1 N N N -21.244 2.125 -27.885 3.409 -1.439 0.688 H12 ST7 64 ST7 H13 H13 H 0 1 N N N -22.996 1.737 -27.790 2.850 -0.254 1.892 H13 ST7 65 ST7 H14 H14 H 0 1 N N N -21.459 2.320 -30.348 1.979 -0.282 -1.031 H14 ST7 66 ST7 H15 H15 H 0 1 N N N -25.133 3.149 -32.833 0.882 -2.994 -2.364 H15 ST7 67 ST7 H16 H16 H 0 1 N N N -25.668 1.904 -31.653 1.849 -1.581 -1.877 H16 ST7 68 ST7 H17 H17 H 0 1 N N N -24.958 -0.472 -32.026 1.486 -5.248 -1.518 H17 ST7 69 ST7 H18 H18 H 0 1 N N N -25.141 -2.179 -33.845 3.359 -6.733 -0.928 H18 ST7 70 ST7 H19 H19 H 0 1 N N N -24.935 -1.475 -36.186 5.530 -5.776 -0.271 H19 ST7 71 ST7 H20 H20 H 0 1 N N N -24.773 0.898 -36.877 5.828 -3.332 -0.204 H20 ST7 72 ST7 H21 H21 H 0 1 N N N -24.757 2.616 -35.063 3.958 -1.847 -0.801 H21 ST7 73 ST7 H22 H22 H 0 1 N N N -22.036 3.581 -32.206 -0.129 -4.327 -0.426 H22 ST7 74 ST7 H23 H23 H 0 1 N N N -22.684 2.641 -33.593 -0.608 -3.375 0.999 H23 ST7 75 ST7 H24 H24 H 0 1 N N N -22.390 -0.204 -32.561 -2.422 -1.764 0.865 H24 ST7 76 ST7 H25 H25 H 0 1 N N N -20.366 -1.616 -32.345 -4.514 -1.124 -0.265 H25 ST7 77 ST7 H26 H26 H 0 1 N N N -18.094 -0.667 -32.152 -4.991 -1.953 -2.534 H26 ST7 78 ST7 H27 H27 H 0 1 N N N -17.807 1.830 -32.155 -3.375 -3.420 -3.673 H27 ST7 79 ST7 H28 H28 H 0 1 N N N -19.812 3.258 -32.345 -1.279 -4.053 -2.547 H28 ST7 80 ST7 H29 H29 H 0 1 N N N -23.568 4.206 -29.417 1.406 1.534 1.183 H29 ST7 81 ST7 H30 H30 H 0 1 N N N -22.362 6.736 -30.380 -0.784 3.013 0.657 H30 ST7 82 ST7 H31 H31 H 0 1 N N N -23.328 6.364 -28.912 0.638 3.786 -0.083 H31 ST7 83 ST7 H32 H32 H 0 1 N N N -20.257 8.517 -25.968 -3.667 3.903 -3.122 H32 ST7 84 ST7 H33 H33 H 0 1 N N N -22.813 7.728 -25.479 -2.859 1.509 -0.474 H33 ST7 85 ST7 H34 H34 H 0 1 N N N -23.767 7.421 -26.970 -3.224 3.017 0.399 H34 ST7 86 ST7 H35 H35 H 0 1 N N N -22.695 3.235 -25.569 -7.046 2.184 -1.575 H35 ST7 87 ST7 H36 H36 H 0 1 N N N -22.100 5.063 -22.916 -5.266 1.161 1.440 H36 ST7 88 ST7 H37 H37 H 0 1 N N N -21.621 5.509 -20.543 -4.712 0.255 3.638 H37 ST7 89 ST7 H38 H38 H 0 1 N N N -19.977 4.178 -19.321 -6.401 -0.936 4.966 H38 ST7 90 ST7 H39 H39 H 0 1 N N N -18.764 2.329 -20.391 -8.666 -1.242 4.125 H39 ST7 91 ST7 H40 H40 H 0 1 N N N -18.822 0.463 -24.603 -10.891 -0.053 0.272 H40 ST7 92 ST7 H41 H41 H 0 1 N N N -20.442 1.772 -25.866 -9.335 1.168 -1.177 H41 ST7 93 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ST7 C23 C22 DOUB Y N 1 ST7 C23 C24 SING Y N 2 ST7 C22 C21 SING Y N 3 ST7 C24 C13 DOUB Y N 4 ST7 C21 C20 DOUB Y N 5 ST7 C13 C20 SING Y N 6 ST7 C13 C12 SING N N 7 ST7 C11 C14 SING N N 8 ST7 C11 N1 SING N N 9 ST7 C15 C14 DOUB Y N 10 ST7 C15 C16 SING Y N 11 ST7 C14 C19 SING Y N 12 ST7 C12 N1 SING N N 13 ST7 C16 C17 DOUB Y N 14 ST7 C19 C18 DOUB Y N 15 ST7 C17 C18 SING Y N 16 ST7 N1 C1 SING N N 17 ST7 C9 N6 SING N N 18 ST7 O3 C8 DOUB N N 19 ST7 C1 O2 DOUB N N 20 ST7 C1 C2 SING N N 21 ST7 N6 C8 SING N N 22 ST7 C8 N4 SING N N 23 ST7 C2 N2 SING N N 24 ST7 C2 C4 SING N N 25 ST7 N2 C3 SING N N 26 ST7 N5 C7 DOUB N N 27 ST7 C10 C3 SING N N 28 ST7 C10 N7 SING N N 29 ST7 C3 O1 DOUB N N 30 ST7 N4 C7 SING N N 31 ST7 C7 N3 SING N N 32 ST7 N8 N7 SING Y N 33 ST7 N8 N9 DOUB Y N 34 ST7 C5 C4 SING N N 35 ST7 C5 C6 SING N N 36 ST7 N7 C26 SING Y N 37 ST7 N3 C6 SING N N 38 ST7 N9 C25 SING Y N 39 ST7 C26 C25 DOUB Y N 40 ST7 C26 C27 SING N N 41 ST7 C27 O4 SING N N 42 ST7 O4 N11 SING N N 43 ST7 N11 C28 DOUB N E 44 ST7 C28 C29 SING N N 45 ST7 C33 C29 DOUB Y N 46 ST7 C33 C32 SING Y N 47 ST7 C29 C30 SING Y N 48 ST7 C32 N10 DOUB Y N 49 ST7 C30 C34 DOUB Y N 50 ST7 C30 C31 SING Y N 51 ST7 N10 C31 SING Y N 52 ST7 C34 C35 SING Y N 53 ST7 C31 C37 DOUB Y N 54 ST7 C35 C36 DOUB Y N 55 ST7 C37 C36 SING Y N 56 ST7 C9 H1 SING N N 57 ST7 C9 H2 SING N N 58 ST7 C9 H3 SING N N 59 ST7 N6 H4 SING N N 60 ST7 N4 H5 SING N N 61 ST7 N5 H6 SING N N 62 ST7 N3 H7 SING N N 63 ST7 C6 H8 SING N N 64 ST7 C6 H9 SING N N 65 ST7 C5 H10 SING N N 66 ST7 C5 H11 SING N N 67 ST7 C4 H12 SING N N 68 ST7 C4 H13 SING N N 69 ST7 C2 H14 SING N N 70 ST7 C12 H15 SING N N 71 ST7 C12 H16 SING N N 72 ST7 C20 H17 SING N N 73 ST7 C21 H18 SING N N 74 ST7 C22 H19 SING N N 75 ST7 C23 H20 SING N N 76 ST7 C24 H21 SING N N 77 ST7 C11 H22 SING N N 78 ST7 C11 H23 SING N N 79 ST7 C15 H24 SING N N 80 ST7 C16 H25 SING N N 81 ST7 C17 H26 SING N N 82 ST7 C18 H27 SING N N 83 ST7 C19 H28 SING N N 84 ST7 N2 H29 SING N N 85 ST7 C10 H30 SING N N 86 ST7 C10 H31 SING N N 87 ST7 C25 H32 SING N N 88 ST7 C27 H33 SING N N 89 ST7 C27 H34 SING N N 90 ST7 C28 H35 SING N N 91 ST7 C34 H36 SING N N 92 ST7 C35 H37 SING N N 93 ST7 C36 H38 SING N N 94 ST7 C37 H39 SING N N 95 ST7 C32 H40 SING N N 96 ST7 C33 H41 SING N N 97 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ST7 SMILES ACDLabs 12.01 "O=C(NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC)Cn3nncc3CO\N=C\c4c5ccccc5ncc4" ST7 InChI InChI 1.03 ;InChI=1S/C37H41N11O4/c1-39-37(51)45-36(38)41-19-10-17-33(35(50)47(23-27-11-4-2-5-12-27)24-28-13-6-3-7-14-28)44-34(49)25-48-30(22-42-46-48)26-52-43-21-29-18-20-40-32-16-9-8-15-31(29)32/h2-9,11-16,18,20-22,33H,10,17,19,23-26H2,1H3,(H,44,49)(H4,38,39,41,45,51)/b43-21+/t33-/m0/s1 ; ST7 InChIKey InChI 1.03 YASCYEPUKAYRJI-IPZIAFNWSA-N ST7 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)NC(=N)NCCC[C@H](NC(=O)Cn1nncc1CO\N=C\c2ccnc3ccccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5" ST7 SMILES CACTVS 3.385 "CNC(=O)NC(=N)NCCC[CH](NC(=O)Cn1nncc1CON=Cc2ccnc3ccccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5" ST7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/NCCC[C@@H](C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)Cn3c(cnn3)CO/N=C/c4ccnc5c4cccc5)\NC(=O)NC" ST7 SMILES "OpenEye OEToolkits" 1.7.6 "CNC(=O)NC(=N)NCCCC(C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)Cn3c(cnn3)CON=Cc4ccnc5c4cccc5" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier ST7 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide" ST7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-N,N-bis(phenylmethyl)-2-[2-[5-[[(E)-quinolin-4-ylmethylideneamino]oxymethyl]-1,2,3-triazol-1-yl]ethanoylamino]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ST7 "Create component" 2013-06-25 PDBJ ST7 "Initial release" 2013-09-18 RCSB #